CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-276.320492
Energy at 298.15K	-276.337658
Nuclear repulsion energy	322.194409

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3008	29.40
2	A	3132	3002	58.38
3	A	3129	2998	33.91
4	A	3125	2995	54.37
5	A	3124	2994	11.70
6	A	3123	2993	53.61
7	A	3087	2959	36.15
8	A	3072	2944	25.26
9	A	3055	2928	8.75
10	A	3050	2923	26.79
11	A	3047	2920	23.44
12	A	3046	2919	43.38
13	A	3039	2913	38.68
14	A	3030	2904	36.76
15	A	3016	2890	12.34
16	A	3005	2880	8.50
17	A	1522	1459	7.64
18	A	1517	1454	7.86
19	A	1514	1451	3.17
20	A	1508	1445	5.13
21	A	1507	1444	1.66
22	A	1505	1442	8.30
23	A	1500	1438	0.93
24	A	1495	1432	0.08
25	A	1483	1421	0.14
26	A	1423	1364	8.90
27	A	1420	1361	3.43
28	A	1419	1360	1.12
29	A	1404	1346	0.68
30	A	1386	1328	0.52
31	A	1382	1325	1.08
32	A	1339	1283	0.17
33	A	1329	1274	0.59
34	A	1304	1250	0.54
35	A	1287	1234	0.49
36	A	1259	1206	2.89
37	A	1200	1151	0.02
38	A	1180	1131	4.29
39	A	1178	1129	2.25
40	A	1100	1054	1.95
41	A	1071	1026	1.56
42	A	1057	1013	0.12
43	A	1040	997	0.61
44	A	1003	961	4.74
45	A	972	932	3.37
46	A	946	907	2.50
47	A	892	855	1.25
48	A	869	832	0.76
49	A	827	793	0.25
50	A	776	744	4.36
51	A	741	710	2.27
52	A	502	481	0.31
53	A	434	416	0.21
54	A	375	360	0.16
55	A	321	307	0.04
56	A	294	282	0.00
57	A	261	250	0.01
58	A	243	233	0.01
59	A	214	205	0.04
60	A	151	144	0.01
61	A	107	102	0.01
62	A	76	73	0.00
63	A	63	60	0.01

Unscaled Zero Point Vibrational Energy (zpe) 47805.4 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 45816.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G**

A	B	C
0.19306	0.03636	0.03275

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	0.138	-0.212
H2	-0.589	0.114	-1.313
C3	-0.767	1.591	0.229
C4	-1.707	-0.769	0.289
C5	0.787	-0.421	0.243
C6	-3.092	-0.439	-0.262
C7	2.017	0.258	-0.364
C8	3.325	-0.415	0.046
H9	-0.756	1.670	1.324
H10	0.022	2.243	-0.158
H11	-1.720	1.997	-0.124
H12	-1.730	-0.736	1.387
H13	-1.461	-1.807	0.026
H14	0.825	-1.491	-0.006
H15	0.847	-0.366	1.341
H16	-3.832	-1.171	0.076
H17	-3.442	0.547	0.059
H18	-3.095	-0.450	-1.358
H19	2.050	1.314	-0.069
H20	1.929	0.251	-1.459
H21	4.191	0.084	-0.401
H22	3.457	-0.396	1.134
H23	3.347	-1.464	-0.269

Atom - Atom Distances (Å)

	C1	H2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23
C1		1.1022	1.5313	1.5376	1.5371	2.5873	2.5946	3.9432	2.1764	2.1876	2.1873	2.1598	2.1527	2.1548	2.1618	3.5266	2.9128	2.8344	2.8754	2.7956	4.7657	4.2797	4.2334
H2	1.1022		2.1433	2.1439	2.1450	2.7710	2.7766	4.1767	3.0662	2.4984	2.4982	3.0527	2.4991	2.5066	3.0554	3.7557	3.1957	2.5694	3.1539	2.5251	4.8660	4.7554	4.3674
C3	1.5313	2.1433		2.5416	2.5426	3.1257	3.1431	4.5612	1.0974	1.0941	1.0941	2.7721	3.4748	3.4771	2.7700	4.1294	2.8764	3.4795	2.8459	3.4518	5.2203	4.7549	5.1492
C4	1.5376	2.1439	2.5416		2.5187	1.5273	3.9172	5.0501	2.8147	3.5019	2.7969	1.0996	1.0983	2.6486	2.7914	2.1739	2.1901	2.1776	4.3101	4.1605	5.9989	5.2455	5.1320
C5	1.5371	2.1450	2.5426	2.5187		3.9124	1.5297	2.5454	2.8143	2.8006	3.5023	2.7835	2.6508	1.0995	1.1007	4.6834	4.3424	4.1997	2.1678	2.1564	3.5007	2.8143	2.8116
C6	2.5873	2.7710	3.1257	1.5273	3.9124		5.1573	6.4249	3.5238	4.1113	2.7992	2.1598	2.1482	4.0639	4.2537	1.0949	1.0945	1.0962	5.4358	5.2074	7.3034	6.6964	6.5208
C7	2.5946	2.7766	3.1431	3.9172	1.5297	5.1573		1.5273	3.5399	2.8221	4.1286	4.2537	4.0637	2.1465	2.1592	6.0373	5.4826	5.2554	1.0969	1.0988	2.1816	2.1782	2.1785
C8	3.9432	4.1767	4.5612	5.0501	2.5454	6.4249	1.5273		4.7578	4.2450	5.5946	5.2402	4.9850	2.7227	2.7962	7.1976	6.8351	6.5720	2.1516	2.1583	1.0948	1.0959	1.0959
H9	2.1764	3.0662	1.0974	2.8147	2.8143	3.5238	3.5399	4.7578		1.7691	1.7692	2.5956	3.7775	3.7757	2.5914	4.3689	3.1733	4.1419	3.1528	4.1191	5.4741	4.6962	5.4036
H10	2.1876	2.4984	1.0941	3.5019	2.8006	4.1113	2.8221	4.2450	1.7691		1.7595	3.7857	4.3175	3.8227	3.1201	5.1545	3.8628	4.2907	2.2323	3.0497	4.7014	4.5204	4.9819
H11	2.1873	2.4982	1.0941	2.7969	3.5023	2.7992	4.1286	5.5946	1.7692	1.7595		3.1225	3.8158	4.3192	3.7839	3.8130	2.2583	3.0665	3.8314	4.2599	6.2190	5.8401	6.1385
H12	2.1598	3.0527	2.7721	1.0996	2.7835	2.1598	4.2537	5.2402	2.5956	3.7857	3.1225		1.7536	3.0066	2.6043	2.5156	2.5177	3.0796	4.5398	4.7395	6.2396	5.2044	5.3905
H13	2.1527	2.4991	3.4748	1.0983	2.6508	2.1482	4.0637	4.9850	3.7775	4.3175	3.8158	1.7536		2.3081	3.0226	2.4554	3.0767	2.5349	4.6987	4.2346	5.9758	5.2354	4.8300
H14	2.1548	2.5066	3.4771	2.6486	1.0995	4.0639	2.1465	2.7227	3.7757	3.8227	4.3192	3.0066	2.3081		1.7547	4.6689	4.7288	4.2751	3.0613	2.5227	3.7376	3.0701	2.5365
H15	2.1618	3.0554	2.7700	2.7914	1.1007	4.2537	2.1592	2.7962	2.5914	3.1201	3.7839	2.6043	3.0226	1.7547		4.9139	4.5685	4.7784	2.5011	3.0640	3.7970	2.6180	3.1698
H16	3.5266	3.7557	4.1294	2.1739	4.6834	1.0949	6.0373	7.1976	4.3689	5.1545	3.8130	2.5156	2.4554	4.6689	4.9139		1.7622	1.7670	6.3871	6.1294	8.1352	7.4064	7.1942
H17	2.9128	3.1957	2.8764	2.1901	4.3424	1.0945	5.4826	6.8351	3.1733	3.8628	2.2583	2.5177	3.0767	4.7288	4.5685	1.7622		1.7677	5.5461	5.5889	7.6607	7.0453	7.0886
H18	2.8344	2.5694	3.4795	2.1776	4.1997	1.0962	5.2554	6.5720	4.1419	4.2907	3.0665	3.0796	2.5349	4.2751	4.7784	1.7670	1.7677		5.5892	5.0732	7.3680	7.0100	6.6121
H19	2.8754	3.1539	2.8459	4.3101	2.1678	5.4358	1.0969	2.1516	3.1528	2.2323	3.8314	4.5398	4.6987	3.0613	2.5011	6.3871	5.5461	5.5892		1.7542	2.4916	2.5202	3.0730
H20	2.7956	2.5251	3.4518	4.1605	2.1564	5.2074	1.0988	2.1583	4.1191	3.0497	4.2599	4.7395	4.2346	2.5227	3.0640	6.1294	5.5889	5.0732	1.7542		2.5031	3.0784	2.5240
H21	4.7657	4.8660	5.2203	5.9989	3.5007	7.3034	2.1816	1.0948	5.4741	4.7014	6.2190	6.2396	5.9758	3.7376	3.7970	8.1352	7.6607	7.3680	2.4916	2.5031		1.7679	1.7685
H22	4.2797	4.7554	4.7549	5.2455	2.8143	6.6964	2.1782	1.0959	4.6962	4.5204	5.8401	5.2044	5.2354	3.0701	2.6180	7.4064	7.0453	7.0100	2.5202	3.0784	1.7679		1.7666
H23	4.2334	4.3674	5.1492	5.1320	2.8116	6.5208	2.1785	1.0959	5.4036	4.9819	6.1385	5.3905	4.8300	2.5365	3.1698	7.1942	7.0886	6.6121	3.0730	2.5240	1.7685	1.7666

picture of 3-methylhexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H9	110.691	C1	C3	H10	111.793
C1	C3	H11	111.762	C1	C4	C6	115.168
C1	C4	H12	108.830	C1	C4	H13	108.354
C1	C5	C7	115.562	C1	C5	H14	108.481
C1	C5	H15	108.955	H2	C1	C3	107.839
H2	C1	C4	107.466	H2	C1	C5	107.578
C3	C1	C4	111.824	C3	C1	C5	111.915
C4	C1	C5	110.000	C4	C6	H16	110.925
C4	C6	H17	112.254	C4	C6	H18	111.144
C5	C7	C8	112.750	C5	C7	H19	110.156
C5	C7	H20	109.148	C6	C4	H12	109.532
C6	C4	H13	108.702	C7	C5	H14	108.348
C7	C5	H15	109.263	C7	C8	H21	111.545
C7	C8	H22	111.203	C7	C8	H23	111.232
C8	C7	H19	109.050	C8	C7	H20	109.462
H9	C3	H10	107.659	H9	C3	H11	107.671
H10	C3	H11	107.051	H12	C4	H13	105.844
H14	C5	H15	105.787	H16	C6	H17	107.198
H16	C6	H18	107.502	H17	C6	H18	107.592
H19	C7	H20	106.052	H21	C8	H22	107.601
H21	C8	H23	107.654	H22	C8	H23	107.406

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.099
2	H	0.109
3	C	-0.380
4	C	-0.223
5	C	-0.211
6	C	-0.393
7	C	-0.239
8	C	-0.389
9	H	0.121
10	H	0.126
11	H	0.125
12	H	0.116
13	H	0.116
14	H	0.111
15	H	0.112
16	H	0.126
17	H	0.128
18	H	0.126
19	H	0.123
20	H	0.119
21	H	0.125
22	H	0.127
23	H	0.126

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.002	-0.010	-0.041	0.043
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.269	0.270	-0.162
y	0.270	-47.781	0.187
z	-0.162	0.187	-47.424

Traceless
	x	y	z
x	-0.667	0.270	-0.162
y	0.270	0.066	0.187
z	-0.162	0.187	0.601

Polar
3z²-r²	1.203
x²-y²	-0.488
xy	0.270
xz	-0.162
yz	0.187

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	13.415	0.054	0.002
y	0.054	10.754	-0.014
z	0.002	-0.014	10.111

<r²> (average value of r²) Å²

<r²>	361.694
(<r²>)^1/2	19.018

All results from a given calculation for C₇H₁₆ (3-methylhexane)

using model chemistry: B3PW91/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C7H16 (3-methylhexane)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for C₇H₁₆ (3-methylhexane)